Commit ·
d5d763c
1
Parent(s): 412bfc6
added name2cas+cas2smiles lookup in case name2smiles fails
Browse files
ChemID.py
CHANGED
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@@ -83,9 +83,13 @@ def ResolveChemical(chemName, IDtype):
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name, name_origin = name2iupac(name)
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smiles = name2smiles(name)
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if smiles:
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-
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try:
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mol = Chem.MolFromSmiles(smiles)
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except:
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name, name_origin = name2iupac(name)
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smiles = name2smiles(name)
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+
if not smiles:
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cas = name2cas(name)
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smiles = cas2smiles(cas)
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if smiles:
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if not cas:
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cas = name2cas(name)
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try:
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mol = Chem.MolFromSmiles(smiles)
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except:
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